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ASINEX-ZINC01339791

 MMsINC code: MMs00239363
Type: Neutral
Formula: C23H18F2N6O2
SMILES:   Fc1cc(F)ccc1NC(=O)Cn1nc(nn1)-c1cc(NC(=O)c2cc(ccc2)C)ccc1
InChI:   InChI=1/C23H18F2N6O2/c1-14-4-2-6-16(10-14)23(33)26-18-7-3-5-15(11-18)22-28-30-31(29-22)13-21(32)27-20-9-8-17(24)12-19(20)25/h2-12H,13H2,1H3,(H,26,33)(H,27,32)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.671 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 448.433 g/mol  logS: -6.94543  SlogP: 4.08412  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0487616  Sterimol/B1: 1.969  Sterimol/B2: 4.4042  Sterimol/B3: 4.74309
  Sterimol/B4: 9.73663  Sterimol/L: 21.9444 
 
 Surface and Volume Properties
  Accessible surface: 734.251  Positive charged surface: 380.2  Negative charged surface: 354.052  Volume: 395.375
  Hydrophobic surface: 593.293  Hydrophilic surface: 140.958
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.